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BDBM710963

E3L035670
Internal ID: BDB035670
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035670/BDB035670.sdf
Basic Properties
Compound ID
E3L035670
Internal ID
BDB035670
Molecular formula
C30H29ClFN5O
Molecular weight
530.047000
Exact mass
529.204466
XLogP
5.9225
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 20000.00000000 nM
1 activity record(s) imported
InChIKey
YPZMDRYLHICQAT-PMERELPUSA-N
SMILES
Cn1cnnc1[C@](F)(c1ccccc1)c1cccc(N2Cc3c(Cl)cc(CNC4(C)CCC4)cc3C2=O)c1
Aliases
BDBM710963 (preferred) (S)-4-chloro-2-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)(phenyl)methyl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)isoindolin-1-one (source_name) BDBM710963 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM710963 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710963 Open - 10.7270/Q2G44VSH
PubChem CID168262740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@](F)(c1ccccc1)c1cccc(N2Cc3c(Cl)cc(CNC4(C)CCC4)cc3C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035670/BDB035670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035670/BDB035670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035670/BDB035670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035670/BDB035670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035670/BDB035670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710963 IC50 20000 nM Low DOI: 10.7270/Q2G44VSH 1